Molecular properties
- Formula
- C16H18O9
- Molar mass
- 354.31 g·mol−1
- Exact mass
- 354.0951 Da
- 8
- PubChem CID
- 1794427
Molecule record
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
C16H18O9
354.31 g/mol
Loading structure
Functional groups
Alcohol
Alkane / alkyl carbon
Alkene
Aromatic ring
Carboxylic acid
Ester
Ether
Phenol
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- (+)-Chlorogenic acid
- (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
- 3-(3,4-Dihydroxycinnamoyl)quinic acid
- 3-Caffeoylquinic acid
- 318ADP12RI
- 327-97-9
- 5-CQA
- 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Show all 24 synonyms
- Acid, 3-Caffeoylquinic
- Acid, Chlorogenic
- CHEBI:16112
- CHLOROGENIC ACID
- CP chlorogenic acid
- Caffeoyl quinic acid
- Chlorogenic Acid 1510
- Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
- Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
- DTXCID604786
- DTXSID3024786
- Heriguard
- NSC-407296
- NSC-70861
- RefChem:6408
- trans-5-O-Caffeoylquinic acid
Structure identifiers
- Canonical SMILES
- O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
- Isomeric SMILES
- C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
- InChI
- InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
- InChIKey
- CWVRJTMFETXNAD-JUHZACGLSA-N
- PubChem CID
- 1794427
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.